KPA-preconditioned CG-preconditioner. More...

#include <KPAPreconditioner.h>

Inheritance diagram for KPACGPreconditioner:

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Collaboration diagram for KPACGPreconditioner:

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Public Member Functions
	preconditionerRunTimeSelectionDefinitions (KPACGPreconditioner, "KPA") KPACGPreconditioner()

	KPACGPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

virtual	~KPACGPreconditioner ()

virtual std::string	description () const
	Description of the preconditioner. More...

virtual void	setup ()
	Initialize the preconditioner. More...

virtual void	finish ()
	Clean up memory etc. More...

virtual void	CG_init (int iblock) const

virtual void	CG_prec (int iblock, const cArrayView r, cArrayView z) const

virtual void	CG_exit (int iblock) const

Public Member Functions inherited from CGPreconditioner
	preconditionerRunTimeSelectionDefinitions (CGPreconditioner, "cg") CGPreconditioner()

	CGPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

virtual void	precondition (BlockArray< Complex > const &r, BlockArray< Complex > &z) const
	Precondition the equation. More...

int	solve_block (int ill, const cArrayView r, cArrayView z) const

virtual void	CG_mmul (int iblock, const cArrayView p, cArrayView q) const

virtual Real	CG_compute_norm (const cArrayView a) const

virtual Complex	CG_scalar_product (const cArrayView a, const cArrayView b) const

virtual void	CG_axby_operation (Complex a, cArrayView x, Complex b, const cArrayView y) const

virtual void	CG_constrain (cArrayView r) const

Public Member Functions inherited from NoPreconditioner
	preconditionerRunTimeSelectionDefinitions (NoPreconditioner, "none") NoPreconditioner()

	NoPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

	~NoPreconditioner ()

virtual void	update (Real E)
	Update the preconditioner for the next energy. More...

virtual std::pair< int, int >	bstates (Real E, int l1, int l2) const
	Get the number of allowed bound states. More...

virtual void	rhs (BlockArray< Complex > &chi, int ienergy, int instate) const
	Calculate the right-hand side. More...

virtual void	multiply (BlockArray< Complex > const &p, BlockArray< Complex > &q, MatrixSelection::Selection tri=MatrixSelection::Both) const
	Multiply by the matrix equation. More...

BlockSymBandMatrix< Complex >	calc_A_block (int ill, int illp, bool twoel=true) const

RadialIntegrals const &	rad_inner () const

RadialIntegrals const &	rad_full () const

RadialIntegrals const &	rad_panel () const

Public Member Functions inherited from PreconditionerBase
	baseClassRunTimeSelectionDefinitions (PreconditionerBase,(CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)) PreconditionerBase()
	Dummy default constructor needed by the run-time selection. More...

virtual	~PreconditionerBase ()
	Virtual destructor. More...

virtual void	verbose (bool b)
	Set verbosity level. More...

Protected Member Functions
void	lock_kpa_access () const

void	unlock_kpa_access () const

Protected Attributes
iArray	refcount_atom_

iArray	refcount_proj_

cArrays	workspace_

Protected Attributes inherited from CGPreconditioner
iArray	n_

std::size_t	us_axby_

std::size_t	us_mmul_

std::size_t	us_norm_

std::size_t	us_prec_

std::size_t	us_spro_

Protected Attributes inherited from NoPreconditioner
Real	E_

CommandLine const *	cmd_

Parallel const *	par_

InputFile const *	inp_

AngularBasis const *	ang_

std::vector< BlockSymBandMatrix< Complex > >	A_blocks_

std::vector< std::vector< SymBandMatrix< Complex > > >	B1_blocks_

std::vector< std::vector< SymBandMatrix< Complex > > >	B2_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Cu_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Cl_blocks_

std::vector< BlockSymBandMatrix< Complex > >	E_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Fu_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Fl_blocks_

int	max_n_

std::vector< std::pair< int, int > >	Nchan_

RadialIntegrals *	rad_inner_

RadialIntegrals *	rad_full_

RadialIntegrals *	rad_panel_

std::array< Array< cArrays >, 2 >	Xp_

std::array< Array< cArrays >, 2 >	Sp_

std::array< cArrays, 2 >	Eb_

std::array< std::vector< HlData >, 2 >	Hl_

std::shared_ptr< LUft >	luS_

Protected Attributes inherited from PreconditionerBase
bool	verbose_

Detailed Description

This nested preconditioner simplifies the Hamiltonian matrix by omitting electron-electron interaction. The block of the matrix can then be written as a sum of simple Kronecker products

\[ \mathsf{A} = E\mathsf{S}\otimes\mathsf{S} - \mathsf{H}_1\otimes\mathsf{S} - \mathsf{S}\otimes\mathsf{H}_2 \,, \]

which can be easily diagonalized (only diagonalization of the small matrices are needed) and so also inverted, which we need for solution of the equations.

Constructor & Destructor Documentation

◆ KPACGPreconditioner()

KPACGPreconditioner::KPACGPreconditioner	(	CommandLine const &	cmd,
		InputFile const &	inp,
		Parallel const &	par,
		AngularBasis const &	ang,
		Bspline const &	bspline_inner,
		Bspline const &	bspline_full,
		Bspline const &	bspline_panel_x,
		Bspline const &	bspline_panel_y
	)

inline

◆ ~KPACGPreconditioner()

virtual KPACGPreconditioner::~KPACGPreconditioner ( )

inlinevirtual

Member Function Documentation

◆ CG_exit()

void KPACGPreconditioner::CG_exit ( int iblock ) const

virtual

Reimplemented from CGPreconditioner.

Reimplemented in HybCGPreconditioner.

◆ CG_init()

void KPACGPreconditioner::CG_init ( int iblock ) const

virtual

Reimplemented from CGPreconditioner.

Reimplemented in HybCGPreconditioner.

◆ CG_prec()

void KPACGPreconditioner::CG_prec	(	int	iblock,
		const cArrayView	r,
		cArrayView	z
	)		const

virtual

Reimplemented from CGPreconditioner.

Reimplemented in HybCGPreconditioner.

◆ description()

std::string KPACGPreconditioner::description ( ) const

virtual

Simple documentation of the preconditioner.

Reimplemented from CGPreconditioner.

Reimplemented in GPUCGPreconditioner, and HybCGPreconditioner.

◆ finish()

void KPACGPreconditioner::finish ( )

virtual

This function is called when the preconditioner will no longer be used to release resources. To re-enable the same preconditioner then would require a new call to setup.

Reimplemented from CGPreconditioner.

Reimplemented in GPUCGPreconditioner, and HybCGPreconditioner.

◆ lock_kpa_access()

void KPACGPreconditioner::lock_kpa_access ( ) const

protected

◆ preconditionerRunTimeSelectionDefinitions()

KPACGPreconditioner::preconditionerRunTimeSelectionDefinitions	(	KPACGPreconditioner	,
		"KPA"
	)

inline

◆ setup()

void KPACGPreconditioner::setup ( )

virtual

This function contains all computation intensive preparations for the preconditioner, e.g. computation of radial integrals. It may use only SMP environment.

Reimplemented from NoPreconditioner.

Reimplemented in GPUCGPreconditioner, and HybCGPreconditioner.

◆ unlock_kpa_access()

void KPACGPreconditioner::unlock_kpa_access ( ) const

protected

Field Documentation

◆ refcount_atom_

iArray KPACGPreconditioner::refcount_atom_

mutableprotected

◆ refcount_proj_

iArray KPACGPreconditioner::refcount_proj_

mutableprotected

◆ workspace_

cArrays KPACGPreconditioner::workspace_

mutableprotected

The documentation for this class was generated from the following files:

src/preconditioners/KPAPreconditioner.h
src/preconditioners/KPAPreconditioner.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ KPACGPreconditioner()

◆ ~KPACGPreconditioner()

Member Function Documentation

◆ CG_exit()

◆ CG_init()

◆ CG_prec()

◆ description()

◆ finish()

◆ lock_kpa_access()

◆ preconditionerRunTimeSelectionDefinitions()

◆ setup()

◆ unlock_kpa_access()

Field Documentation

◆ refcount_atom_

◆ refcount_proj_

◆ workspace_